UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: 4-[(4-benzylpiperazin-1-yl)methyl]-N-(isopropylideneamino)benzamide 4-[(4-benzylpiperazin-1-yl)methy…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.89 9.34 -55.73 2 5 1 49 365.501 6 ↓
Mid Mid (pH 6-8) 2.89 9.4 -51.32 2 5 1 49 365.501 6 ↓
Mid Mid (pH 6-8) 2.89 7.02 -15.08 1 5 0 48 364.493 6 ↓

Analogs

22153729
22153729

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Popular Name: 4-[(4-benzylpiperazin-1-yl)methyl]benzamide 4-[(4-benzylpiperazin-1-yl)methy…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.85 6.11 -46.91 3 4 1 51 310.421 5 ↓
Mid Mid (pH 6-8) 1.85 6.05 -50.3 3 4 1 51 310.421 5 ↓
Mid Mid (pH 6-8) 1.85 3.73 -11.63 2 4 0 50 309.413 5 ↓

Analogs

37860253
37860253
19722471
19722471

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Popular Name: 4-[(4-benzylpiperazin-1-yl)methyl]-N-ethyl-benzamide 4-[(4-benzylpiperazin-1-yl)methy…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.60 8.42 -50.4 2 4 1 37 338.475 6 ↓
Mid Mid (pH 6-8) 2.60 8.48 -46.64 2 4 1 37 338.475 6 ↓
Mid Mid (pH 6-8) 2.60 6.1 -10.99 1 4 0 36 337.467 6 ↓

Analogs

19722487
19722487

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Popular Name: 4-[(4-benzylpiperazin-1-yl)methyl]-N-isobutyl-benzamide 4-[(4-benzylpiperazin-1-yl)methy…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.35 9.95 -50.28 2 4 1 37 366.529 7 ↓
Mid Mid (pH 6-8) 3.35 10.01 -46.32 2 4 1 37 366.529 7 ↓
Mid Mid (pH 6-8) 3.35 7.63 -10.53 1 4 0 36 365.521 7 ↓

Analogs

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Popular Name: (2R)-2-(4-benzylpiperazin-1-yl)-N-(methylcarbamoyl)-2-phenyl-acetamide (2R)-2-(4-benzylpiperazin-1-yl)-…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.97 5.91 -21.56 2 6 0 65 366.465 5 ↓
Mid Mid (pH 6-8) 1.97 7.81 -46.1 3 6 1 66 367.473 5 ↓
Mid Mid (pH 6-8) 1.97 8.23 -51.3 3 6 1 66 367.473 5 ↓

Analogs

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Popular Name: (2S)-2-(4-benzylpiperazin-1-yl)-N-(methylcarbamoyl)-2-phenyl-acetamide (2S)-2-(4-benzylpiperazin-1-yl)-…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.97 5.87 -23.37 2 6 0 65 366.465 5 ↓
Mid Mid (pH 6-8) 1.97 7.83 -49.26 3 6 1 66 367.473 5 ↓
Mid Mid (pH 6-8) 1.97 8.2 -55.63 3 6 1 66 367.473 5 ↓

Analogs

19850282
19850282

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Popular Name: 2-[[4-(o-tolylmethyl)piperazin-1-yl]methyl]benzonitrile 2-[[4-(o-tolylmethyl)piperazin-1…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.14 10.39 -38.82 1 3 1 31 306.433 4 ↓
Mid Mid (pH 6-8) 3.14 10.83 -36.44 1 3 1 31 306.433 4 ↓
Mid Mid (pH 6-8) 3.14 8.47 -7.15 0 3 0 30 305.425 4 ↓

Analogs

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Popular Name: 4-[[4-[(1S)-1-(4-fluorophenyl)ethyl]piperazin-1-yl]methyl]benzonitrile 4-[[4-[(1S)-1-(4-fluorophenyl)et…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.51 10.81 -51.62 1 3 1 31 324.423 4 ↓
Mid Mid (pH 6-8) 3.51 8.48 -6.49 0 3 0 30 323.415 4 ↓
Mid Mid (pH 6-8) 3.51 10.5 -47.18 1 3 1 31 324.423 4 ↓

Analogs

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Popular Name: 4-[[4-[(1R)-1-(4-fluorophenyl)ethyl]piperazin-1-yl]methyl]benzonitrile 4-[[4-[(1R)-1-(4-fluorophenyl)et…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.51 10.83 -50.85 1 3 1 31 324.423 4 ↓
Mid Mid (pH 6-8) 3.51 8.5 -6.19 0 3 0 30 323.415 4 ↓
Mid Mid (pH 6-8) 3.51 10.55 -46.29 1 3 1 31 324.423 4 ↓

Analogs

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Popular Name: (2R)-2-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-N-(methylcarbamoyl)-2-phenyl-acetamide (2R)-2-[4-[(3-chlorophenyl)methy…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.63 6.44 -21.02 2 6 0 65 400.91 5 ↓
Mid Mid (pH 6-8) 2.63 8.34 -46.83 3 6 1 66 401.918 5 ↓
Mid Mid (pH 6-8) 2.63 8.76 -53.63 3 6 1 66 401.918 5 ↓

Analogs

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Popular Name: (2S)-2-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-N-(methylcarbamoyl)-2-phenyl-acetamide (2S)-2-[4-[(3-chlorophenyl)methy…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.63 6.38 -24.34 2 6 0 65 400.91 5 ↓
Mid Mid (pH 6-8) 2.63 8.34 -51.02 3 6 1 66 401.918 5 ↓
Mid Mid (pH 6-8) 2.63 8.71 -59.97 3 6 1 66 401.918 5 ↓

Analogs

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Popular Name: (2S)-N-(methylcarbamoyl)-2-[4-(m-tolylmethyl)piperazin-1-yl]-2-phenyl-acetamide (2S)-N-(methylcarbamoyl)-2-[4-(m…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.40 6.53 -23.46 2 6 0 65 380.492 5 ↓
Mid Mid (pH 6-8) 2.40 8.49 -49.27 3 6 1 66 381.5 5 ↓
Mid Mid (pH 6-8) 2.40 8.86 -55.75 3 6 1 66 381.5 5 ↓

Analogs

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Popular Name: (2R)-N-(methylcarbamoyl)-2-[4-(m-tolylmethyl)piperazin-1-yl]-2-phenyl-acetamide (2R)-N-(methylcarbamoyl)-2-[4-(m…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.40 6.59 -21.08 2 6 0 65 380.492 5 ↓
Mid Mid (pH 6-8) 2.40 8.49 -45.96 3 6 1 66 381.5 5 ↓
Mid Mid (pH 6-8) 2.40 8.91 -50.29 3 6 1 66 381.5 5 ↓

Analogs

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Popular Name: 4-[[4-[(3-fluorophenyl)methyl]piperazin-1-yl]methyl]benzonitrile 4-[[4-[(3-fluorophenyl)methyl]pi…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.93 9.88 -49.01 1 3 1 31 310.396 4 ↓
Mid Mid (pH 6-8) 2.93 9.88 -46.53 1 3 1 31 310.396 4 ↓
Mid Mid (pH 6-8) 2.93 7.61 -6.83 0 3 0 30 309.388 4 ↓

Analogs

23357975
23357975

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Popular Name: 2-[[(3R)-4-[(3,4-difluorophenyl)methyl]-3-(2-hydroxyethyl)piperazin-1-yl]methyl]phenol 2-[[(3R)-4-[(3,4-difluorophenyl)…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.85 4.75 -42.61 3 4 1 48 363.428 6 ↓
Mid Mid (pH 6-8) 2.85 4.56 -45.14 3 4 1 48 363.428 6 ↓
Mid Mid (pH 6-8) 2.85 2.4 -8.39 2 4 0 47 362.42 6 ↓

Analogs

23357973
23357973

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Popular Name: 2-[[(3S)-4-[(3,4-difluorophenyl)methyl]-3-(2-hydroxyethyl)piperazin-1-yl]methyl]phenol 2-[[(3S)-4-[(3,4-difluorophenyl)…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.85 4.68 -46.98 3 4 1 48 363.428 6 ↓
Mid Mid (pH 6-8) 2.85 4.46 -47.99 3 4 1 48 363.428 6 ↓
Mid Mid (pH 6-8) 2.85 2.32 -8.23 2 4 0 47 362.42 6 ↓

Analogs

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Popular Name: methyl methyl

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.23 8.86 -51.09 2 5 1 54 383.512 8 ↓
Mid Mid (pH 6-8) 3.23 8.46 -41.38 2 5 1 54 383.512 8 ↓
Mid Mid (pH 6-8) 3.23 6.6 -8.63 1 5 0 53 382.504 8 ↓

Analogs

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Popular Name: 2-[(2S)-1-[(3-methoxyphenyl)methyl]-4-[[2-(trifluoromethyl)phenyl]methyl]piperazin-2-yl]ethanol 2-[(2S)-1-[(3-methoxyphenyl)meth…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.54 7.51 -36.52 2 4 1 37 409.472 8 ↓
Mid Mid (pH 6-8) 3.54 8.37 -36.98 2 4 1 37 409.472 8 ↓
Mid Mid (pH 6-8) 3.54 6.24 -7.27 1 4 0 36 408.464 8 ↓

Analogs

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Popular Name: 2-ethoxy-6-[[(3S)-3-(2-hydroxyethyl)-4-[(3-methoxyphenyl)methyl]piperazin-1-yl]methyl]phenol 2-ethoxy-6-[[(3S)-3-(2-hydroxyet…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.61 4.75 -43.64 3 6 1 67 401.527 9 ↓
Mid Mid (pH 6-8) 2.61 2.38 -9.12 2 6 0 65 400.519 9 ↓
Mid Mid (pH 6-8) 2.61 4.53 -40.4 3 6 1 67 401.527 9 ↓

Analogs

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Popular Name: N-[4-[[(3S)-4-[(2-ethoxyphenyl)methyl]-3-(2-hydroxyethyl)piperazin-1-yl]methyl]phenyl]acetamide N-[4-[[(3S)-4-[(2-ethoxyphenyl)m…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.26 6.43 -46.02 3 6 1 66 412.554 9 ↓
Mid Mid (pH 6-8) 2.26 6.35 -36.85 3 6 1 66 412.554 9 ↓
Mid Mid (pH 6-8) 2.26 4.14 -13.25 2 6 0 65 411.546 9 ↓

Analogs

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Popular Name: 4-[4-[[(3S)-3-(2-hydroxyethyl)-4-(o-tolylmethyl)piperazin-1-yl]methyl]phenyl]but-3-yn-1-ol 4-[4-[[(3S)-3-(2-hydroxyethyl)-4…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.90 7.79 -47.46 3 4 1 48 393.551 7 ↓
Mid Mid (pH 6-8) 2.90 7.39 -39.32 3 4 1 48 393.551 7 ↓
Mid Mid (pH 6-8) 2.90 5.54 -7.7 2 4 0 47 392.543 7 ↓

Analogs

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Popular Name: 2-[[(3S)-3-(2-hydroxyethyl)-4-[(3-methoxyphenyl)methyl]piperazin-1-yl]methyl]phenol 2-[[(3S)-3-(2-hydroxyethyl)-4-[(…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.63 3.83 -38.92 3 5 1 57 357.474 7 ↓
Mid Mid (pH 6-8) 2.63 3.64 -36.67 3 5 1 57 357.474 7 ↓
Mid Mid (pH 6-8) 2.63 1.51 -8.32 2 5 0 56 356.466 7 ↓

Analogs

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Popular Name: 2-[(2S)-4-[(3-chloro-4,5-dimethoxy-phenyl)methyl]-1-(o-tolylmethyl)piperazin-2-yl]ethanol 2-[(2S)-4-[(3-chloro-4,5-dimetho…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.51 8.06 -50.2 2 5 1 46 419.973 8 ↓
Mid Mid (pH 6-8) 3.51 7.64 -41.86 2 5 1 46 419.973 8 ↓
Mid Mid (pH 6-8) 3.51 5.79 -7.92 1 5 0 45 418.965 8 ↓

Analogs

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Popular Name: 2-[(2S)-1-[(4-fluorophenyl)methyl]-4-[[4-(2-hydroxyethoxy)phenyl]methyl]piperazin-2-yl]ethanol 2-[(2S)-1-[(4-fluorophenyl)methy…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.25 4.43 -48.34 3 5 1 57 389.491 9 ↓
Mid Mid (pH 6-8) 2.25 4.31 -45.98 3 5 1 57 389.491 9 ↓
Mid Mid (pH 6-8) 2.25 2.16 -9.54 2 5 0 56 388.483 9 ↓

Analogs

23360723
23360723
23373030
23373030
23373033
23373033

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Popular Name: 2-[(2R)-4-[(2,6-difluorophenyl)methyl]-1-[(4-fluorophenyl)methyl]piperazin-2-yl]ethanol 2-[(2R)-4-[(2,6-difluorophenyl)m…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.05 7.32 -37.46 2 3 1 28 365.419 6 ↓
Mid Mid (pH 6-8) 3.05 7.2 -39.66 2 3 1 28 365.419 6 ↓
Mid Mid (pH 6-8) 3.05 5.04 -6.91 1 3 0 27 364.411 6 ↓

Analogs

23373033
23373033
23360720
23360720

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Popular Name: 2-[(2S)-4-[(2,6-difluorophenyl)methyl]-1-[(4-fluorophenyl)methyl]piperazin-2-yl]ethanol 2-[(2S)-4-[(2,6-difluorophenyl)m…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.05 7.29 -37.39 2 3 1 28 365.419 6 ↓
Mid Mid (pH 6-8) 3.05 7.17 -39.69 2 3 1 28 365.419 6 ↓
Mid Mid (pH 6-8) 3.05 5.02 -6.83 1 3 0 27 364.411 6 ↓

Analogs

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Popular Name: 2-[(2S)-1-[(3,5-dimethoxyphenyl)methyl]-4-[(2-fluorophenyl)methyl]piperazin-2-yl]ethanol 2-[(2S)-1-[(3,5-dimethoxyphenyl)…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.81 5.95 -39.2 2 5 1 46 389.491 8 ↓
Mid Mid (pH 6-8) 2.81 5.8 -37.42 2 5 1 46 389.491 8 ↓
Mid Mid (pH 6-8) 2.81 3.66 -8.47 1 5 0 45 388.483 8 ↓

Analogs

23373802
23373802
39542580
39542580

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Popular Name: 2-[(2S)-4-[(3-methoxyphenyl)methyl]-1-(o-tolylmethyl)piperazin-2-yl]ethanol 2-[(2S)-4-[(3-methoxyphenyl)meth…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.09 7.51 -41.21 2 4 1 37 355.502 7 ↓
Mid Mid (pH 6-8) 3.09 7.11 -36.04 2 4 1 37 355.502 7 ↓
Mid Mid (pH 6-8) 3.09 5.25 -6.18 1 4 0 36 354.494 7 ↓

Analogs

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Popular Name: 2-[(2S)-1-[(2-ethoxyphenyl)methyl]-4-[(4-methoxyphenyl)methyl]piperazin-2-yl]ethanol 2-[(2S)-1-[(2-ethoxyphenyl)methy…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.10 6.85 -42.69 2 5 1 46 385.528 9 ↓
Mid Mid (pH 6-8) 3.10 6.76 -33.93 2 5 1 46 385.528 9 ↓
Mid Mid (pH 6-8) 3.10 4.55 -7.7 1 5 0 45 384.52 9 ↓

Analogs

59678614
59678614

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Popular Name: (2R)-1,4-dibenzyl-2-methyl-piperazine (2R)-1,4-dibenzyl-2-methyl-piper…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.36 9.12 -34 1 2 1 8 281.423 4 ↓
Mid Mid (pH 6-8) 3.36 9.21 -36.28 1 2 1 8 281.423 4 ↓
Mid Mid (pH 6-8) 3.36 6.83 -3.23 0 2 0 6 280.415 4 ↓

Analogs

40979303
40979303

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Popular Name: [(2S)-1-benzyl-4-[(4-methoxyphenyl)methyl]piperazin-2-yl]methanol [(2S)-1-benzyl-4-[(4-methoxyphen…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
SGMR1-1-E Sigma Opioid Receptor (cluster #1 Of 6), Eukaryotic Eukaryotes 12 0.46 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
SGMR1_HUMAN Q99720 Sigma Opioid Receptor, Human 12 0.46 Binding ≤ 1μM
SGMR1_HUMAN Q99720 Sigma Opioid Receptor, Human 12 0.46 Binding ≤ 10μM

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.44 6.07 -38.64 2 4 1 37 327.448 6 ↓
Mid Mid (pH 6-8) 2.44 3.8 -6.46 1 4 0 36 326.44 6 ↓

Analogs

39971526
39971526
43911864
43911864
43911867
43911867
43911870
43911870
43911873
43911873

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Popular Name: (2S)-1-benzyl-4-[(3-methoxyphenyl)methyl]-2-methyl-piperazine (2S)-1-benzyl-4-[(3-methoxypheny…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.39 9.28 -36.7 1 3 1 17 311.449 5 ↓
Mid Mid (pH 6-8) 3.39 9.19 -34.68 1 3 1 17 311.449 5 ↓
Mid Mid (pH 6-8) 3.39 7.02 -4.72 0 3 0 16 310.441 5 ↓

Analogs

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Popular Name: (2S)-1-[(2-methoxyphenyl)methyl]-4-[(3-methoxyphenyl)methyl]-2-methyl-piperazine (2S)-1-[(2-methoxyphenyl)methyl]…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.40 8.65 -36.61 1 4 1 26 341.475 6 ↓
Mid Mid (pH 6-8) 3.40 6.39 -5.92 0 4 0 25 340.467 6 ↓
Mid Mid (pH 6-8) 3.40 8.6 -31.2 1 4 1 26 341.475 6 ↓

Analogs

36883919
36883919
36883920
36883920
36883966
36883966
36883967
36883967
36883974
36883974

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Popular Name: 1,4-dibenzyl-2-isopropylpiperazine 1,4-dibenzyl-2-isopropylpiperazine

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 4.14 11.07 -32.21 1 2 1 8 309.477 5 ↓
Mid Mid (pH 6-8) 4.14 9.28 -2.64 0 2 0 6 308.469 5 ↓
Mid Mid (pH 6-8) 4.14 11.61 -35.59 1 2 1 8 309.477 5 ↓

Analogs

36883919
36883919
36883920
36883920
36883956
36883956
36883957
36883957
36883966
36883966

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Popular Name: 1,4-dibenzyl-2-isopropylpiperazine 1,4-dibenzyl-2-isopropylpiperazine

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 4.14 11.07 -32.14 1 2 1 8 309.477 5 ↓
Mid Mid (pH 6-8) 4.14 9.36 -2.66 0 2 0 6 308.469 5 ↓
Mid Mid (pH 6-8) 4.14 11.66 -35.63 1 2 1 8 309.477 5 ↓

Analogs

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Popular Name: 4-[[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]methyl]-N-methyl-benzamide 4-[[4-[(2,5-dimethoxyphenyl)meth…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.27 6.35 -48.56 2 6 1 55 384.5 7 ↓
Mid Mid (pH 6-8) 2.27 4.09 -12.24 1 6 0 54 383.492 7 ↓
Mid Mid (pH 6-8) 2.27 6.39 -42.58 2 6 1 55 384.5 7 ↓

Analogs

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Popular Name: 2-[3-[[4-[(3-fluorophenyl)methyl]piperazin-1-yl]methyl]phenoxy]acetamide 2-[3-[[4-[(3-fluorophenyl)methyl…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.94 6.89 -46.51 3 5 1 60 358.437 7 ↓
Mid Mid (pH 6-8) 1.94 6.89 -49.12 3 5 1 60 358.437 7 ↓
Mid Mid (pH 6-8) 1.94 4.63 -14.33 2 5 0 59 357.429 7 ↓

Analogs

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Popular Name: 4-[[4-[[2-(hydroxymethyl)phenyl]methyl]piperazin-1-yl]methyl]benzoic 4-[[4-[[2-(hydroxymethyl)phenyl]…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.23 7.46 -76.43 2 5 0 68 340.423 6 ↓
Mid Mid (pH 6-8) 2.23 7.53 -76.11 2 5 0 68 340.423 6 ↓
Mid Mid (pH 6-8) 2.23 5.26 -51.1 1 5 -1 67 339.415 6 ↓

Analogs

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Popular Name: 2-methoxy-5-[[4-(m-tolylmethyl)piperazin-1-yl]methyl]benzoic 2-methoxy-5-[[4-(m-tolylmethyl)p…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.43 10.71 -70.31 1 5 0 57 354.45 6 ↓
Mid Mid (pH 6-8) 3.43 8.45 -57.3 0 5 -1 56 353.442 6 ↓
Mid Mid (pH 6-8) 3.43 10.71 -78.09 1 5 0 57 354.45 6 ↓

Analogs

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Popular Name: 2-[(2R)-1-[(4-fluorophenyl)methyl]-4-[[4-(2-hydroxyethoxy)phenyl]methyl]piperazin-2-yl]ethanol 2-[(2R)-1-[(4-fluorophenyl)methy…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.25 4.46 -48.58 3 5 1 57 389.491 9 ↓
Mid Mid (pH 6-8) 2.25 4.35 -45.6 3 5 1 57 389.491 9 ↓
Mid Mid (pH 6-8) 2.25 2.2 -9.71 2 5 0 56 388.483 9 ↓

Parameters Provided:

ring.id = 12177
filter.purchasability = annotated
page.format = targets
page.num = 1

Structural Results Found: (before additional filtering)

SQL Query Was

SELECT DISTINCT(ci.sub_id_fk) AS sub_id FROM catalog_item AS ci INNER JOIN catalog AS c ON ci.cat_id_fk=c.cat_id INNER JOIN hasring AS hr ON ci.sub_id_fk=hr.sub_id_fk INNER JOIN rings AS r ON hr.rings_fk=r.rings_id  WHERE r.rings_id = 12177 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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